First-principles simulation study on the impact of monovalent Cu ion doping on the crystal structure and electrical properties of lead-free perovskite Cs<sub>2</sub>AgBiBr<sub>6</sub>

Yangxuan PAN; Yibao LIU; Qianglin WEI; Zixiong ZHANG; Kaixuan LI

doi:10.11889/j.0253-3219.2024.hjs.47.040503

NUCLEAR TECHNIQUES, Volume. 47, Issue 4, 040503(2024)

First-principles simulation study on the impact of monovalent Cu ion doping on the crystal structure and electrical properties of lead-free perovskite Cs₂AgBiBr₆

Yangxuan PAN^1,2, Yibao LIU^1,2,3、*, Qianglin WEI^1,2, Zixiong ZHANG^1,2, and Kaixuan LI^1,2

Author Affiliations

¹Engineering Research Center of Nuclear Technology Application, Ministry of Education, East China University of Technology, Nanchang 330013, China

²School of Nuclear Science and Engineering, East China University of Technology, Nanchang 330013, China

³Engineering Technology Research Center of Nuclear Radiation Detection and Application, Nanchang 330013, China

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Fig. 1. Structural model of Cs₂Ag_1-_xCu_xBiBr₆ (a) Cs₂AgBiBr₆, (b) Cs₂Ag_0.75Cu_0.25BiBr₆, (c) Cs₂Ag_0.25Cu_0.75BiBr₆, (d) Cs₂AgBiBr₆

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Fig. 2. Band structures of Cs₂Ag_1-_xCu_xBiBr₆ (a) Cs₂AgBiBr₆, (b) Cs₂Ag_0.75Cu_0.25BiBr₆, (c) Cs₂Ag_0.25Cu_0.75BiBr₆, (d) Cs₂AgBiBr₆

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Fig. 3. Densities of states of Cs₂Ag_1-_xCu_xBiBr₆ (a) Cs₂AgBiBr₆, (b) Cs₂Ag_0.75Cu_0.25BiBr₆, (c) Cs₂Ag_0.25Cu_0.75BiBr₆, (d) Cs₂AgBiBr₆

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Table 1. Tolerance factor and octahedral factor of lead-free double perovskite Cs₂Ag_1-_xCu_xBiBr₆
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Table 1. Tolerance factor and octahedral factor of lead-free double perovskite Cs₂Ag_1-_xCu_xBiBr₆
材料Material 容差因子Tolerance factor t 八面体因子Octahedral factor μ
Cs₂AgBiBr₆ 0.82 0.60
Cs₂Ag_0.75Cu_0.25BiBr₆ 0.83 0.58
Cs₂Ag_0.25Cu_0.75BiBr₆ 0.86 0.54
Cs₂CuBiBr₆ 0.87 0.52

Table 2. Doping formation energy of lead-free double perovskite Cs₂Ag_1-_xCu_xBiBr₆
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Table 2. Doping formation energy of lead-free double perovskite Cs₂Ag_1-_xCu_xBiBr₆
材料
Material
掺杂形成能
Doping formation energy / eV
Cs₂Ag_0.75Cu_0.25BiBr₆ -0.438
Cs₂Ag_0.25Cu_0.75BiBr₆ -1.569

Table 3. Calculated lattice parameter of double lead-free perovskites Cs₂Ag_1-_xCu_xBiBr₆ using GGA-PBE functional

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Table 3. Calculated lattice parameter of double lead-free perovskites Cs₂Ag_1-_xCu_xBiBr₆ using GGA-PBE functional

材料Material	晶相Phase	晶格参数Lattice Parameter / nm	参考文献Reference
Cs₂AgBiBr₆	立方Cubic	1.146 5
		1.148 3	[32]
		1.146 2	[33]
		1.127 1	[34]
Cs₂Ag_0.75Cu_0.25BiBr₆	立方Cubic	1.140 1
Cs₂Ag_0.25Cu_0.75BiBr₆	立方Cubic	1.125 6
Cs₂CuBiBr₆	立方Cubic	1.117 0
		1.119 0	[28]
		1.118 8	[29]

Table 4. Calculated elastic constant of double perovskites Cs₂Ag_1-_xCu_xBiBr₆ using GGA-PBE functional
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Table 4. Calculated elastic constant of double perovskites Cs₂Ag_1-_xCu_xBiBr₆ using GGA-PBE functional
Cs₂AgBiBr₆ Cs₂Ag_0.75Cu_0.25BiBr₆ Cs₂Ag_0.25Cu_0.75BiBr₆ Cs₂CuBiBr₆
C11 32.71 33.40 33.70 33.86
C12 13.00 13.41 15.50 14.60
C44 7.21 7.88 9.43 10.38

Table 5. Calculated band gap of double perovskites Cs₂Ag_1-_xCu_xBiBr₆ using GGA-PBE functional
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Table 5. Calculated band gap of double perovskites Cs₂Ag_1-_xCu_xBiBr₆ using GGA-PBE functional
材料
Material
带隙
Band gap / eV
参考文献
Reference
Cs₂AgBiBr₆ 1.323
1.350 [32]
1.410 [27]
Cs₂Ag_0.75Cu_0.25BiBr₆ 0.750
Cs₂Ag_0.25Cu_0.75BiBr₆ 0.645
Cs₂CuBiBr₆ 0.627
0.630 [28]
0.510 [37]

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Yangxuan PAN, Yibao LIU, Qianglin WEI, Zixiong ZHANG, Kaixuan LI. First-principles simulation study on the impact of monovalent Cu ion doping on the crystal structure and electrical properties of lead-free perovskite Cs₂AgBiBr₆[J]. NUCLEAR TECHNIQUES, 2024, 47(4): 040503

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Paper Information

Category: Research Articles

Received: Nov. 20, 2023

Accepted: --

Published Online: May. 28, 2024

The Author Email: Yibao LIU (刘义保)

DOI:10.11889/j.0253-3219.2024.hjs.47.040503

Topics

laser devices and laser physics

Lasers and Laser Optics

Laser physics

laser manufacturing

Instrumentation, Measurement and Metrology

Table 1. Tolerance factor and octahedral factor of lead-free double perovskite Cs2Ag1-xCuxBiBr6

Table 1. Tolerance factor and octahedral factor of lead-free double perovskite Cs2Ag1-xCuxBiBr6

Table 2. Doping formation energy of lead-free double perovskite Cs2Ag1-xCuxBiBr6

Table 2. Doping formation energy of lead-free double perovskite Cs2Ag1-xCuxBiBr6

Table 3. Calculated lattice parameter of double lead-free perovskites Cs2Ag1-xCuxBiBr6 using GGA-PBE functional

Table 3. Calculated lattice parameter of double lead-free perovskites Cs2Ag1-xCuxBiBr6 using GGA-PBE functional

Table 4. Calculated elastic constant of double perovskites Cs2Ag1-xCuxBiBr6 using GGA-PBE functional

Table 4. Calculated elastic constant of double perovskites Cs2Ag1-xCuxBiBr6 using GGA-PBE functional

Table 5. Calculated band gap of double perovskites Cs2Ag1-xCuxBiBr6 using GGA-PBE functional

Table 5. Calculated band gap of double perovskites Cs2Ag1-xCuxBiBr6 using GGA-PBE functional

Table 1. Tolerance factor and octahedral factor of lead-free double perovskite Cs₂Ag_1-_xCu_xBiBr₆

Table 1. Tolerance factor and octahedral factor of lead-free double perovskite Cs₂Ag_1-_xCu_xBiBr₆

Table 2. Doping formation energy of lead-free double perovskite Cs₂Ag_1-_xCu_xBiBr₆

Table 2. Doping formation energy of lead-free double perovskite Cs₂Ag_1-_xCu_xBiBr₆

Table 3. Calculated lattice parameter of double lead-free perovskites Cs₂Ag_1-_xCu_xBiBr₆ using GGA-PBE functional

Table 3. Calculated lattice parameter of double lead-free perovskites Cs₂Ag_1-_xCu_xBiBr₆ using GGA-PBE functional

Table 4. Calculated elastic constant of double perovskites Cs₂Ag_1-_xCu_xBiBr₆ using GGA-PBE functional

Table 4. Calculated elastic constant of double perovskites Cs₂Ag_1-_xCu_xBiBr₆ using GGA-PBE functional

Table 5. Calculated band gap of double perovskites Cs₂Ag_1-_xCu_xBiBr₆ using GGA-PBE functional

Table 5. Calculated band gap of double perovskites Cs₂Ag_1-_xCu_xBiBr₆ using GGA-PBE functional